generate_orbital_statistics.cc File Reference

#include <devel/init.hh>
#include <fstream>
#include <string>
#include <sstream>
#include <basic/options/option.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/orbitals.OptionKeys.gen.hh>
#include <core/pose/Pose.hh>
#include <core/import_pose/import_pose.hh>
#include <core/scoring/orbitals/OrbitalsStatistics.hh>
#include <numeric/histograms/TwoDHistogram.hh>
#include <utility/file/FileName.hh>

Functions
utility::vector1< numeric::histograms::TwoDHistogram< core::Size, core::SSize > >	add_histograms_together (utility::vector1< numeric::histograms::TwoDHistogram< core::Size, core::SSize > > histogram_vector, utility::vector1< numeric::histograms::TwoDHistogram< core::Size, core::SSize > > orbital_histogram)
	a simple application to generate statistics for orbital interactions. Command line: generate_orbital_statistics -database <database> -l <pdb_list> -orbitals:Hpol -orbitals:sc_stats note that you can do -orbitals:Hpol for polar hydrogen - orbital interactions or -orbitals:Haro for aromatic hydrogen - orbital interactions More...
int	main (int argc, char *argv[])

Function Documentation

add_histograms_together()

utility::vector1<numeric::histograms::TwoDHistogram<core::Size, core::SSize> > add_histograms_together	(	utility::vector1< numeric::histograms::TwoDHistogram< core::Size, core::SSize > >	histogram_vector,
		utility::vector1< numeric::histograms::TwoDHistogram< core::Size, core::SSize > >	orbital_histogram
	)

a simple application to generate statistics for orbital interactions. Command line: generate_orbital_statistics -database <database> -l <pdb_list> -orbitals:Hpol -orbitals:sc_stats note that you can do -orbitals:Hpol for polar hydrogen - orbital interactions or -orbitals:Haro for aromatic hydrogen - orbital interactions

Author

Steven Combs

References create_a3b_hbs::i, create_a3b_hbs::j, pair, and x.

Referenced by main().

main()

int main	(	int	argc,
		char *	argv[]
	)

References add_histograms_together(), argv, basic::options::OptionKeys::orbitals::bb_stats, data, test.T009_Exceptions::e, lactamize::filename, getline(), create_a3b_hbs::i, basic::init(), subloop_histogram::iterator, create_a3b_hbs::j, basic::options::OptionKeys::in::file::l, line, basic::options::option, pair, beta_nonlocal::pose, pyrosetta.distributed.io::pose_from_file(), basic::options::OptionKeys::in::file::s, basic::options::OptionKeys::orbitals::sc_stats, utility_exit_with_message, and x.